Experiment: 2LFP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
2	3D CBCA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
3	3D HNCO	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
4	3D HNCA	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
5	3D HCCH-TOCSY	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
6	3D 1H-15N NOESY	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
7	3D 1H-13C NOESY aliphatic	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
8	3D HN(CO)CA	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
9	3D HCCH-COSY	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
10	3D HN(CA)CO	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
11	3D HBHA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	7.5	ambient	298
12	2D 1H-1H TOCSY	0.3 mM protein	90% H2O/10% D2O	0.05	7.5	ambient	298
13	2D 1H-1H COSY	0.3 mM protein	90% H2O/10% D2O	0.05	7.5	ambient	298
14	2D 1H-1H NOESY	0.3 mM protein	90% H2O/10% D2O	0.05	7.5	ambient	298
15	T1 relaxation	0.6 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.5	6.0	ambient	298
16	T2 relaxation	0.6 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.5	6.0	ambient	298
17	heteronuclear NOE	0.6 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.5	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	700
2	Bruker	AMX	600

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	processing	TopSpin	1.3	Bruker Biospin
3	chemical shift assignment	Sparky	1.3	Goddard
4	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.